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819800-78-7 | 2H-1,5-Benzodioxepin-6-carboxylic acid, 9-chloro-3,4-dihydro-
CAS No: 819800-78-7 Catalog No: AG0055EE MDL No:
Product Description
Catalog Number:
AG0055EE
Chemical Name:
2H-1,5-Benzodioxepin-6-carboxylic acid, 9-chloro-3,4-dihydro-
CAS Number:
819800-78-7
Molecular Formula:
C10H9ClO4
Molecular Weight:
228.6291
IUPAC Name:
6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxylic acid
InChI:
InChI=1S/C10H9ClO4/c11-7-3-2-6(10(12)13)8-9(7)15-5-1-4-14-8/h2-3H,1,4-5H2,(H,12,13)
InChI Key:
ZYOMLFRSGUSKON-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(c2c1OCCCO2)Cl
Properties
Complexity:
246
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
228.019g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
228.628g/mol
Monoisotopic Mass:
228.019g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
55.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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